Ewald summations in systems with two-dimensional periodicity

摘要

This study presents formulas for the electrostatic energy of lattices with two-dimensional periodicity, based on Fourier representations and alternatively on the Ewald procedure for convergence acceleration The work extends the contributions of previous investigators by taking full advantage of plane-group symmetry and by providing analytical formulas for all derivatives of the energy through second order. The derivatives considered include those with respect to the positions of all charges within the unit cell, those with respect to the lattice vectors (cell deformations), and those involving both types of variables. (C) 1998 John Wiley & Sons, Inc. [References: 22]